9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C24H33N3O4 — CID 134079128

IUPAC9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C24H33N3O4/c1-17(2)13-26-14-23(24(15-26)8-9-25(3)22(24)29)6-10-27(11-7-23)21(28)18-4-5-19-20(12-18)31-16-30-19/h4-5,12,17H,6-11,13-16H2,1-3H3
InChIKeyBSGRHOFQNFXRAX-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.46
Rot. Bonds3

About 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 134079128) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID134079128
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C24H33N3O4/c1-17(2)13-26-14-23(24(15-26)8-9-25(3)22(24)29)6-10-27(11-7-23)21(28)18-4-5-19-20(12-18)31-16-30-19/h4-5,12,17H,6-11,13-16H2,1-3H3
InChIKeyBSGRHOFQNFXRAX-UHFFFAOYSA-N
XLogP2.46
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(1,3-benzodioxole-5-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079165
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439870
3-methyl-13-(2-methylpropyl)-9-(2-thiophen-3-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131638352
3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644458
(5R)-2-(1,3-benzodioxole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 25385054
9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155879510
3-ethyl-9-(4-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155842372
9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079144
3-ethyl-9-(2-methylfuran-3-carbonyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079163
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 134079128) is 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CC(C)CN1CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C2(CCN(C)C2=O)C1.
What is the InChIKey of 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is BSGRHOFQNFXRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-17(2)13-26-14-23(24(15-26)8-9-25(3)22(24)29)6-10-27(11-7-23)21(28)18-4-5-19-20(12-18)31-16-30-19/h4-5,12,17H,6-11,13-16H2,1-3H3.
What are the key properties of 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 427.55 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 134079128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).